2-({3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine

• ChemBase编号: 654182
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: c1(nc(on1)Cc1ncccn1)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)Cc1ncccn1
• InChI: InChI=1S/C17H15FN4O2/c18-13-4-2-12(3-5-13)17(6-9-23-11-17)16-21-15(24-22-16)10-14-19-7-1-8-20-14/h1-5,7-8H,6,9-11H2
• InChIKey: ISQBKGGAIJUXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine
• IUPAC传统名: 2-({3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine
• 别名: 2-({3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0165892
• LogD (pH = 7.4): 3.0165966
• Log P: 3.0165966
• 摩尔折射率: 96.0888 cm^3
• 极化性: 31.581728 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.72
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4